MMsINC Database Search


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MMsINC code: MMs00260786

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

S(Oc1c2ncccc2ccc1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H13NO3S/c1-12-7-9-14(10-8-12)21(18,19)20-15-6-2-4-13-5-3-11-17-16(13)15/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8463 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -4.54467	SlogP: 3.31092	Reactive groups: 0

Topological Properties
Globularity: 0.121411	Sterimol/B1: 2.86958	Sterimol/B2: 4.04558	Sterimol/B3: 4.28029
Sterimol/B4: 6.73502	Sterimol/L: 12.9491

Surface and Volume Properties
Accessible surface: 466.451	Positive charged surface: 250.966	Negative charged surface: 212.214	Volume: 265.875
Hydrophobic surface: 388.025	Hydrophilic surface: 78.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.